# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 08:32:38 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 4-[4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2cc(ccc2c1)c3nc[nH]c3c4ccncc4
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 6UI  6UI  4-[4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]pyridine  ligand  38  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6UI
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 6UI  CAW   C  CH3   0  -0.439   6.9530  -0.4224  -0.3209
 6UI  OAV   O  O2    0  -0.472   5.7921  -1.0034   0.2407
 6UI  CAS   C  CR6   0   0.394   4.6088  -0.3798   0.0868
 6UI  CAR   C  CR16  0  -0.428   3.5068  -0.9849   0.6489
 6UI  CAT   C  CR16  0  -0.376   4.4591   0.8419  -0.6118
 6UI  CAU   C  CR16  0  -0.301   3.2230   1.4192  -0.7266
 6UI  CAP   C  CR66  0   0.121   2.0758   0.8230  -0.1616
 6UI  CAQ   C  CR16  0  -0.368   0.7938   1.4048  -0.2760
 6UI  CAO   C  CR66  0   0.128   2.2310  -0.4027   0.5365
 6UI  CAN   C  CR16  0  -0.304   1.0785  -0.9959   1.1103
 6UI  CAM   C  CR16  0  -0.309  -0.1476  -0.4108   0.9849
 6UI  CAL   C  CR6   0   0.015  -0.3144   0.8052   0.2702
 6UI  CAK   C  CR5   0   0.088  -1.6298   1.4389   0.1524
 6UI  NAJ   N  N     0  -0.443  -1.7593   2.7972   0.2165
 6UI  CAI   C  CR15  0   0.096  -3.0410   3.0423   0.1281
 6UI  NAH   N  NR15  0  -0.617  -3.7524   1.9098   0.0157
 6UI  CAG   C  CR5   0   0.322  -2.8756   0.8581   0.0095
 6UI  CAF   C  CR6   0   0.112  -3.3235  -0.5160  -0.1678
 6UI  CAA   C  CR16  0  -0.377  -4.5361  -0.9578   0.3615
 6UI  CAB   C  CR16  0  -0.059  -4.9280  -2.2692   0.1470
 6UI  NAC   N  N     0  -0.409  -4.2104  -3.1511  -0.5386
 6UI  CAD   C  CR16  0  -0.056  -3.0567  -2.7287  -1.0460
 6UI  CAE   C  CR16  0  -0.384  -2.5750  -1.4397  -0.8975
 6UI  HAW1  H  HCH3  0   0.230   7.1559   0.5694   0.0909
 6UI  HAW2  H  HCH3  0   0.261   7.7795  -1.0808  -0.0654
 6UI  HAW3  H  HCH3  0   0.230   6.8887  -0.3472  -1.4094
 6UI  HAR   H  HCR6  0   0.258   3.6225  -1.9187   1.1871
 6UI  HAT   H  HCR6  0   0.283   5.3106   1.3338  -1.0613
 6UI  HAU   H  HCR6  0   0.260   3.1208   2.3535  -1.2654
 6UI  HAQ   H  HCR6  0   0.246   0.6921   2.3381  -0.8174
 6UI  HAN   H  HCR6  0   0.253   1.1826  -1.9182   1.6688
 6UI  HAM   H  HCR6  0   0.255  -1.0047  -0.8721   1.4583
 6UI  HAI   H  HCR5  0   0.286  -3.5039   4.0166   0.1414
 6UI  HAH   H  HNR5  0   0.427  -4.7523   1.8541  -0.1073
 6UI  HAA   H  HCR6  0   0.271  -5.1673  -0.3044   0.9497
 6UI  HAE   H  HCR6  0   0.274  -1.6380  -1.1622  -1.3605
 6UI  HAB   H  HCR6  0   0.267  -5.8665  -2.6216   0.5600
 6UI  HAD   H  HCR6  0   0.267  -2.4821  -3.4526  -1.6127

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 6UI  CAW  OAV   single    1.414  0.020  1.414
 6UI  OAV  CAS   single    1.346  0.020  1.346
 6UI  CAS  CAR   aromatic  1.377  0.020  1.377
 6UI  CAS  CAT   aromatic  1.415  0.020  1.415
 6UI  CAR  CAO   aromatic  1.407  0.020  1.407
 6UI  CAT  CAU   aromatic  1.369  0.020  1.369
 6UI  CAU  CAP   aromatic  1.411  0.020  1.411
 6UI  CAP  CAQ   aromatic  1.412  0.020  1.412
 6UI  CAP  CAO   aromatic  1.419  0.020  1.419
 6UI  CAQ  CAL   aromatic  1.373  0.020  1.373
 6UI  CAO  CAN   aromatic  1.418  0.020  1.418
 6UI  CAN  CAM   aromatic  1.364  0.020  1.364
 6UI  CAM  CAL   aromatic  1.420  0.020  1.420
 6UI  CAL  CAK   single    1.465  0.020  1.465
 6UI  CAK  NAJ   aromatic  1.366  0.020  1.366
 6UI  CAK  CAG   aromatic  1.382  0.020  1.382
 6UI  NAJ  CAI   aromatic  1.308  0.020  1.308
 6UI  CAI  NAH   aromatic  1.342  0.020  1.342
 6UI  NAH  CAG   aromatic  1.369  0.020  1.369
 6UI  CAG  CAF   single    1.456  0.020  1.456
 6UI  CAF  CAA   aromatic  1.395  0.020  1.395
 6UI  CAF  CAE   aromatic  1.395  0.020  1.395
 6UI  CAA  CAB   aromatic  1.385  0.020  1.385
 6UI  CAB  NAC   aromatic  1.328  0.020  1.328
 6UI  NAC  CAD   aromatic  1.329  0.020  1.329
 6UI  CAD  CAE   aromatic  1.384  0.020  1.384
 6UI  CAW  HAW1  single    0.970  0.020  1.090
 6UI  CAW  HAW2  single    0.970  0.020  1.090
 6UI  CAW  HAW3  single    0.970  0.020  1.090
 6UI  CAR  HAR   single    0.930  0.020  1.080
 6UI  CAT  HAT   single    0.930  0.020  1.080
 6UI  CAU  HAU   single    0.930  0.020  1.080
 6UI  CAQ  HAQ   single    0.930  0.020  1.080
 6UI  CAN  HAN   single    0.930  0.020  1.080
 6UI  CAM  HAM   single    0.930  0.020  1.080
 6UI  CAI  HAI   single    0.930  0.020  1.080
 6UI  NAH  HAH   single    0.860  0.020  1.020
 6UI  CAA  HAA   single    0.930  0.020  1.080
 6UI  CAE  HAE   single    0.930  0.020  1.080
 6UI  CAB  HAB   single    0.930  0.020  1.080
 6UI  CAD  HAD   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 6UI  HAW3  CAW  HAW2  108.69  3.000
 6UI  HAW3  CAW  HAW1  108.89  3.000
 6UI  HAW2  CAW  HAW1  108.66  3.000
 6UI  HAW3  CAW  OAV   112.05  3.000
 6UI  HAW2  CAW  OAV   106.37  3.000
 6UI  HAW1  CAW  OAV   112.06  3.000
 6UI  CAS   OAV  CAW   119.06  3.000
 6UI  CAT   CAS  CAR   119.74  3.000
 6UI  CAT   CAS  OAV   123.31  3.000
 6UI  CAR   CAS  OAV   116.94  3.000
 6UI  HAR   CAR  CAO   119.53  3.000
 6UI  HAR   CAR  CAS   119.72  3.000
 6UI  CAO   CAR  CAS   120.75  3.000
 6UI  HAT   CAT  CAU   118.96  3.000
 6UI  HAT   CAT  CAS   120.97  3.000
 6UI  CAU   CAT  CAS   120.06  3.000
 6UI  HAU   CAU  CAP   119.13  3.000
 6UI  HAU   CAU  CAT   119.38  3.000
 6UI  CAP   CAU  CAT   121.49  3.000
 6UI  CAO   CAP  CAQ   119.66  3.000
 6UI  CAO   CAP  CAU   118.23  3.000
 6UI  CAQ   CAP  CAU   122.11  3.000
 6UI  HAQ   CAQ  CAL   119.93  3.000
 6UI  HAQ   CAQ  CAP   118.71  3.000
 6UI  CAL   CAQ  CAP   121.36  3.000
 6UI  CAN   CAO  CAP   118.14  3.000
 6UI  CAN   CAO  CAR   122.13  3.000
 6UI  CAP   CAO  CAR   119.73  3.000
 6UI  HAN   CAN  CAM   119.93  3.000
 6UI  HAN   CAN  CAO   119.13  3.000
 6UI  CAM   CAN  CAO   120.93  3.000
 6UI  HAM   CAM  CAL   119.47  3.000
 6UI  HAM   CAM  CAN   119.25  3.000
 6UI  CAL   CAM  CAN   121.26  3.000
 6UI  CAK   CAL  CAM   121.08  3.000
 6UI  CAK   CAL  CAQ   120.25  3.000
 6UI  CAM   CAL  CAQ   118.63  3.000
 6UI  CAG   CAK  NAJ   109.71  3.000
 6UI  CAG   CAK  CAL   129.50  3.000
 6UI  NAJ   CAK  CAL   120.77  3.000
 6UI  CAI   NAJ  CAK   106.03  3.000
 6UI  HAI   CAI  NAH   122.39  3.000
 6UI  HAI   CAI  NAJ   126.08  3.000
 6UI  NAH   CAI  NAJ   111.53  3.000
 6UI  HAH   NAH  CAG   126.27  3.000
 6UI  HAH   NAH  CAI   125.60  3.000
 6UI  CAG   NAH  CAI   108.00  3.000
 6UI  CAF   CAG  NAH   121.90  3.000
 6UI  CAF   CAG  CAK   133.35  3.000
 6UI  NAH   CAG  CAK   104.71  3.000
 6UI  CAE   CAF  CAA   117.08  3.000
 6UI  CAE   CAF  CAG   121.57  3.000
 6UI  CAA   CAF  CAG   121.34  3.000
 6UI  HAA   CAA  CAB   119.38  3.000
 6UI  HAA   CAA  CAF   121.47  3.000
 6UI  CAB   CAA  CAF   119.14  3.000
 6UI  HAB   CAB  NAC   116.66  3.000
 6UI  HAB   CAB  CAA   119.58  3.000
 6UI  NAC   CAB  CAA   123.77  3.000
 6UI  CAD   NAC  CAB   117.07  3.000
 6UI  HAD   CAD  CAE   119.57  3.000
 6UI  HAD   CAD  NAC   116.57  3.000
 6UI  CAE   CAD  NAC   123.85  3.000
 6UI  HAE   CAE  CAD   119.64  3.000
 6UI  HAE   CAE  CAF   121.27  3.000
 6UI  CAD   CAE  CAF   119.08  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 6UI  CONST_01  CAP   CAO  CAR  CAS    0.00   0.0  0
 6UI  CONST_02  CAN   CAO  CAR  CAS  180.00   0.0  0
 6UI  CONST_03  CAP   CAU  CAT  CAS    0.00   0.0  0
 6UI  CONST_04  CAU   CAT  CAS  CAR    0.00   0.0  0
 6UI  CONST_05  CAU   CAP  CAO  CAR    0.00   0.0  0
 6UI  CONST_06  CAQ   CAP  CAO  CAR  180.00   0.0  0
 6UI  CONST_07  CAM   CAN  CAO  CAR  180.00   0.0  0
 6UI  CONST_08  CAO   CAR  CAS  CAT    0.00   0.0  0
 6UI  CONST_09  CAQ   CAP  CAU  CAT  180.00   0.0  0
 6UI  CONST_10  CAO   CAP  CAU  CAT    0.00   0.0  0
 6UI  CONST_11  CAL   CAQ  CAP  CAU  180.00   0.0  0
 6UI  CONST_12  CAN   CAO  CAP  CAU  180.00   0.0  0
 6UI  CONST_13  CAM   CAL  CAQ  CAP    0.00   0.0  0
 6UI  CONST_14  CAK   CAL  CAQ  CAP  180.00   0.0  0
 6UI  CONST_15  CAM   CAN  CAO  CAP    0.00   0.0  0
 6UI  CONST_16  CAN   CAO  CAP  CAQ    0.00   0.0  0
 6UI  CONST_17  CAN   CAM  CAL  CAQ    0.00   0.0  0
 6UI  CONST_20  CAL   CAQ  CAP  CAO    0.00   0.0  0
 6UI  CONST_21  CAL   CAM  CAN  CAO    0.00   0.0  0
 6UI  CONST_22  CAK   CAL  CAM  CAN  180.00   0.0  0
 6UI  CONST_25  CAI   NAJ  CAK  CAL  180.00   0.0  0
 6UI  CONST_26  NAH   CAG  CAK  CAL  180.00   0.0  0
 6UI  CONST_27  CAF   CAG  CAK  CAL    0.00   0.0  0
 6UI  CONST_28  NAH   CAI  NAJ  CAK    0.00   0.0  0
 6UI  CONST_29  CAI   NAH  CAG  CAK    0.00   0.0  0
 6UI  CONST_32  NAH   CAG  CAK  NAJ    0.00   0.0  0
 6UI  CONST_33  CAF   CAG  CAK  NAJ  180.00   0.0  0
 6UI  CONST_34  CAG   NAH  CAI  NAJ    0.00   0.0  0
 6UI  CONST_35  CAG   CAK  NAJ  CAI    0.00   0.0  0
 6UI  CONST_36  CAF   CAG  NAH  CAI  180.00   0.0  0
 6UI  CONST_39  CAB   CAA  CAF  CAG  180.00   0.0  0
 6UI  CONST_40  CAD   CAE  CAF  CAG  180.00   0.0  0
 6UI  CONST_41  NAC   CAB  CAA  CAF    0.00   0.0  0
 6UI  CONST_42  NAC   CAD  CAE  CAF    0.00   0.0  0
 6UI  CONST_43  CAD   CAE  CAF  CAA    0.00   0.0  0
 6UI  CONST_44  CAD   NAC  CAB  CAA    0.00   0.0  0
 6UI  CONST_45  CAE   CAF  CAA  CAB    0.00   0.0  0
 6UI  CONST_46  CAE   CAD  NAC  CAB    0.00   0.0  0
 6UI  CONST_47  CAO   CAR  CAS  OAV  180.00   0.0  0
 6UI  CONST_48  CAU   CAT  CAS  OAV  180.00   0.0  0
 6UI  CONST_49  HAU   CAU  CAT  CAS  180.00   0.0  0
 6UI  CONST_50  HAT   CAT  CAS  CAR  180.00   0.0  0
 6UI  CONST_51  HAN   CAN  CAO  CAR    0.00   0.0  0
 6UI  CONST_52  HAR   CAR  CAS  CAT  180.00   0.0  0
 6UI  CONST_53  HAQ   CAQ  CAP  CAU    0.00   0.0  0
 6UI  CONST_54  HAM   CAM  CAL  CAQ  180.00   0.0  0
 6UI  CONST_55  HAI   CAI  NAJ  CAK  180.00   0.0  0
 6UI  CONST_56  HAH   NAH  CAG  CAK  180.00   0.0  0
 6UI  CONST_57  HAA   CAA  CAF  CAG    0.00   0.0  0
 6UI  CONST_58  HAE   CAE  CAF  CAG    0.00   0.0  0
 6UI  CONST_59  HAB   CAB  CAA  CAF  180.00   0.0  0
 6UI  CONST_60  HAD   CAD  CAE  CAF  180.00   0.0  0
 6UI  Var_01    CAR   CAS  OAV  CAW  179.88  30.0  2
 6UI  Var_02    HAW1  CAW  OAV  CAS   60.70  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 6UI  plan-1  CAL  0.020
 6UI  plan-1  CAK  0.020
 6UI  plan-1  NAJ  0.020
 6UI  plan-1  CAI  0.020
 6UI  plan-1  NAH  0.020
 6UI  plan-1  CAG  0.020
 6UI  plan-1  CAF  0.020
 6UI  plan-1  HAI  0.020
 6UI  plan-1  HAH  0.020
 6UI  plan-2  CAG  0.020
 6UI  plan-2  CAF  0.020
 6UI  plan-2  CAA  0.020
 6UI  plan-2  CAB  0.020
 6UI  plan-2  NAC  0.020
 6UI  plan-2  CAD  0.020
 6UI  plan-2  CAE  0.020
 6UI  plan-2  HAA  0.020
 6UI  plan-2  HAE  0.020
 6UI  plan-2  HAB  0.020
 6UI  plan-2  HAD  0.020
 6UI  plan-3  OAV  0.020
 6UI  plan-3  CAS  0.020
 6UI  plan-3  CAR  0.020
 6UI  plan-3  CAT  0.020
 6UI  plan-3  CAU  0.020
 6UI  plan-3  CAP  0.020
 6UI  plan-3  CAQ  0.020
 6UI  plan-3  CAO  0.020
 6UI  plan-3  CAN  0.020
 6UI  plan-3  CAM  0.020
 6UI  plan-3  CAL  0.020
 6UI  plan-3  CAK  0.020
 6UI  plan-3  HAR  0.020
 6UI  plan-3  HAT  0.020
 6UI  plan-3  HAU  0.020
 6UI  plan-3  HAQ  0.020
 6UI  plan-3  HAN  0.020
 6UI  plan-3  HAM  0.020

